Molecule

ID:67478

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2
InChIKey
KUCWUAFNGCMZDB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1N)O
Isomeric Smiles
c1(c(c(ccc1)[N+](=O)[O-])N)O
Calculated Properties
JChem
Acid pKa
8.878533
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.430558
LogD (pH = 7.4)
1.416636
Log P
1.4307387
Molar Refractivity
39.0598
Polarizability
14.031488
Polar Surface Area
89.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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